N-[furan-2-yl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 342021
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NC(c1occc1)c1ccccc1)C)O
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H21N3O3/c1-13-16(14(2)22-20(25)21-13)10-11-18(24)23-19(17-9-6-12-26-17)15-7-4-3-5-8-15/h3-9,12,19H,10-11H2,1-2H3,(H,23,24)(H,21,22,25)
• InChIKey: HEJHXIJIERJAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[furan-2-yl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-[furan-2-yl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-[2-furyl(phenyl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.981171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7556999
• LogD (pH = 7.4): 2.7556965
• Log P: 2.7557068
• 摩尔折射率: 97.746 cm^3
• 极化性: 37.304024 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.01
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6